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utilities.cpp
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utilities.cpp
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#include "utilities.h"
namespace CIF::Utilities {
const double pi = 3.14159265358979323846;
bool isAcceptedAtom(const std::string& symbol) {
return !(std::find(AcceptedAtoms.begin(), AcceptedAtoms.end(), symbol) == AcceptedAtoms.end());
}
std::vector<std::string> &split(const std::string &s, char delim, std::vector<std::string> &elems) {
std::stringstream ss(s);
std::string item;
while (std::getline(ss, item, delim)) {
elems.push_back(item);
}
return elems;
}
std::vector<std::string> split(const std::string &s, char delim) {
std::vector<std::string> elems;
split(s, delim, elems);
return elems;
}
std::vector<std::string> split(const std::string &s, std::string delims) {
size_t beg, pos = 0;
std::vector<std::string> elems;
while ((beg = s.find_first_not_of(delims, pos)) != std::string::npos)
{
pos = s.find_first_of(delims, beg + 1);
elems.push_back(s.substr(beg, pos - beg));
}
}
double stod(std::string& s) {
if (s == ".")
return 0.0;
return std::stod(s);
}
bool string_ends_with(std::string fullString, std::string ending) {
if (fullString.length() >= ending.length()) {
return (0 == fullString.compare (fullString.length() - ending.length(), ending.length(), ending));
} else {
return false;
}
}
double regexFindDoubleTag(std::string input, std::string pattern) {
std::regex rgx(pattern);
std::smatch match;
if (!std::regex_search(input, match, rgx))
return 0.0; // TODO: throw error
return std::stod(std::string(match[1].str()));
}
std::string stripCommentsWhitespace(const std::string& input) {
std::string output = "";
std::istringstream iss(input);
std::string whitespace = R"( \n\r\t)";
for (std::string line; std::getline(iss, line); ) {
// start by removing whitespace
const auto start = line.find_first_not_of(whitespace);
if (start == std::string::npos)
continue; // nothing to do on this line
const auto range = start - line.find_last_not_of(R"( \n\r\t)") + 1;
std::string temp = line.substr(start, range);
// now look for comments
size_t comm = temp.rfind('#');
temp = temp.substr(0, comm);
if (!temp.empty())
output += temp + "\n";
}
return output;
}
}
const std::vector<std::string> CIF::Utilities::AcceptedAtoms = {"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr"};